GENERAL INFO

Title: 000064177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.031421987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3660 -1.9990 -0.8437 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0077 -126.3521 -120.9149 -8.1792 1.9743 -3.2063

JOB |

Energies

Energy Value Units
SCF Done: -868.031289301 Eh
Zero-point correction 0.414753 Eh
Thermal correction to Energy 0.431725 Eh
Thermal correction to Enthalpy 0.432669 Eh
Thermal correction to Gibbs Free Energy 0.370093 Eh
Sum of electronic and zero-point Energies -867.616536 Eh
Sum of electronic and thermal Energies -867.599565 Eh
Sum of electronic and thermal Enthalpies -867.598621 Eh
Sum of electronic and thermal Free Energies -867.661196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3619 -2.0522 0.7190 3.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6470 -126.8167 -120.5430 8.1477 2.5178 2.8078

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